5362593
 OpenBabel05082101313D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -0.8979   -0.7965    1.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112   -1.7949   -0.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822    0.6426    0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4133    1.9339    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122    1.1817   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604   -0.1665   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5887   -0.0591   -0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    1.6568   -0.4079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417    1.4497    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619   -1.3761   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867   -1.3232   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525   -1.3484    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -0.0240    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890    0.9041    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1907    2.4349    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301    2.6301   -0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368    1.2250   -1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0242    1.9835   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2712   -0.1633    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8786   -0.2725   -0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2159    0.6190   -1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7317   -0.3022   -1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192    1.5900   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1238    1.5720    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -2.3003   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8269   -1.4126   -1.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290   -2.0284    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412   -1.8238   -1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219   -1.0849    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870   -0.8691    2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 30  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362593

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
81
101
74
15
125
5
129
92
14
2
133
7
18
32
65
53
11
112
55
37
103
108
79
21
3
84
9
104
42
91
106
6
51
38
113
61
114
16
75
86
10
34
67
100
30
33
66
90
126
43
115
40
63
95
85
110
71
26
107
78
98
36
72
89
102
8
62
132
93
19
118
48
130
49
124
116
35
121
109
117
13
44
45
64
99
128
83
1
80
69
57
27
47
96
20
28
76
31
17
82
73
56
52
111
122
105
12
23
120
87
54
41
58
29
127
25
88
94
135
60
59
97
77
131
22
134
50
39
46
70
119
68
24
123

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 0.06
12 0.66
2 -0.57
23 0.15
24 0.15
30 0.5
4 0.14
5 0.14
8 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
3 1 2 12 anion
4 3 4 7 8 hydrophobe
4 5 6 9 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051D3A100000065

>  <PUBCHEM_MMFF94_ENERGY>
13.3622

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

>  <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18047467013288092089
15775835 57 18115870706774670564
16945 1 18338786841215309053
17990270 104 18266737059696700700
20201158 50 18341045323950588668
20645476 183 17167866352520236850
21249577 28 17973719178184733714
22802520 49 18336833081850813586
23552423 10 18189614028215872453
23559900 14 18269832009679152382
2748010 2 18337102488054000261
66348 1 18410571747579023964

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.59
2.23
0.91
1.6
0.17
0.17
-1.06
-0.85
0.17
-0.04
-0.01
-0.07
0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
439.822

>  <PUBCHEM_SHAPE_VOLUME>
145.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
